York: Transforming Research-Oriented Software Engineering

研究软件工程（RSE）是创建设计良好，可靠，高效的计算机程序来解决研究问题。在我的奖学金，我将专注于：RSE在材料建模，一个大的研究领域与重要的工业应用，影响我们的日常生活;等离子体和流体建模，其中有许多应用清洁能源发电以及工业和医疗过程;以及促进和发展研究社区的RSE技能。核心软件开发集中在CASTEP，一个国家的最先进的实现密度泛函理论（DFT）的材料建模，和BOUT++，等离子体流体代码。这些项目是英国RSE的世界领先典范。这两个代码都是使用合理的RSE原则从头开始设计的，并且对所有英国学者免费。CASTEP的易用性吸引了来自各个STEM学科的用户;它被全球900多个学术和工业团体使用，并在科学文献中被引用超过9200次。我将使CASTEP易于非计算科学家使用，确保快速，准确和可靠的模拟，并减少所有用户的科学时间。我将进一步使CASTEP成为新的、更高层次的计算方法的软件基础，包括多尺度建模、稀有事件采样和高通量材料发现。这将加强英国在材料研究领域的科学研究，并最终为每个人带来更好的材料。BOUT++的发展将扩大其应用领域，使其能够实现先进的新等离子体物理和几何，并使其能够解决其他科学领域的方程。这将使等离子体科学家能够为聚变反应堆建模复杂的新设计，并向全新的科学界开放BOUT++;例如，UoY将很快开始与雀巢公司合作的一个试验项目，使用BOUT++模拟巧克力中的气泡。该奖学金还包括开发新的软件来解决当前的研究问题，不仅在约克，而且在工业和英国世界领先的实验设施钻石光源，ISIS中子设施和SuperSTEM。最初的项目包括RSE，以帮助模拟化学合成，预测磁芯损耗谱和晶体和磁性结构预测，并在奖学金期间寻求和交付进一步的项目。这些软件服务将促进RSE在不同范围的STEM，提高各种研究计划的有效性和影响力，并直接解决EPSRC在物理，工程和化学科学方面的许多重大挑战。该奖学金的最后一部分是培训，支持和激励下一代研究软件工程师。我将开发新的培训材料，在约克交付，但在线传播到更广泛的社区;在约克内创建支持小组，并与邻近机构建立联系;与国家科学联盟（包括HEC和CCP）合作，在全国范围内促进和支持RSE。这些支持的人是这一重要领域的未来，对英国乃至更广泛的世界的研究都将是无价的。正是他们将确保研究人员在核心发展项目中获得的技能和经验转移到更广泛的社区。除了这些具体的RSE组件，我还将提高RSE工作人员和技能在英国和国外的形象和认可。我将支持RSE，特别是在材料建模领域，通过高调的展示，会议，研讨会和有针对性的持续合作，向学术界和工业界推广RSE。我将在约克大学建立的强大的RSE小组将把RSE的提供和技能培训扩展到约克的所有研究人员，促进所有学科的研究软件卓越。

Research Software Engineering (RSE) is the creation of well-designed, reliable, efficient computer programs to solve research problems. In my Fellowship I will focus on: RSE in materials modelling, a large research field with important industrial applications which affect our everyday lives; plasma and fluid modelling, which has many applications to clean energy-generation as well as industrial & medical processes; and on promoting and developing RSE skills in the research community.The core software development is focused on CASTEP, a state-of-the-art implementation of density functional theory (DFT) for materials modelling, and BOUT++, a plasma fluid code. These programs are world-leading exemplars for UK RSE. Both codes were designed from the ground up using sound RSE principles, and are free to all UK academics. CASTEP's ease of use has drawn users from across the STEM disciplines; it is used by over 900 academic & industrial groups worldwide and cited over 9200 times in the scientific literature. I will transform CASTEP's ease of use by non-computational scientists, ensuring quick, accurate and reliable simulations, and reduce the time-to-science for all users. I will further enable CASTEP to become the software foundation for new, higher-level computational methods, including multiscale modelling, rare-event sampling & high-throughput materials discovery. This will strengthen UK science right across materials research, and ultimately lead to better materials for everyone.The developments in BOUT++ will expand its field of applicability to allow both advanced new plasma physics and geometries, and to enable it to solve equations from other fields of science. This will both empower plasma scientists to model sophisticated new designs for fusion reactors, and open BOUT++ up to whole new scientific communities; as an example, UoY will shortly start a pilot project with Nestle to use BOUT++ to model bubbles in chocolate.This Fellowship also includes development of new software to tackle current research problems, not only in York but also in industry and at the UK's world-leading experimental facilities Diamond Light Source, ISIS Neutron Facility and SuperSTEM. Initial projects include RSE to aid modelling chemical synthesis, predicting core-loss spectra and crystal & magnetic structure prediction, with further projects to be sought and delivered within the Fellowship period. These software services will promote RSE across a diverse range of STEM, increase the effectiveness and impact of a wide variety of research initiatives, and address directly many of EPSRC's Grand Challenges in Physics, Engineering and Chemical Science.The final component of this Fellowship is to train, support and inspire the next generation of research software engineers. I will develop new training material, to be delivered in York but disseminated online to the wider community; create support groups within York, and link up with neighbouring institutions; and work with national scientific consortia (including HECs and CCPs) to promote and support RSE nationally. The people this supports are the future of this vital field, and will be invaluable to research in the UK, as well as the wider world. It is they who will ensure that the skills and experiences gained by researchers on the core development projects are transferred into the wider community.In addition to these specific RSE components, I will also raise the profile and recognition of RSE workers and skills in the UK and abroad. I will champion RSE particularly in the materials modelling domain, promoting RSE to academia and industry through high-profile showcases, conferences, workshops and targeted, ongoing collaborations. The strong RSE Group I will build at the University of York will extend RSE provision and skills training to all researchers at York, promoting Research Software Excellence in all disciplines.